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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A^'
1	2	no	CS cis	¹A^'

	hartrees
Energy at 0K	-453.779179
Energy at 298.15K	-453.782842
HF Energy	-453.609747
Nuclear repulsion energy	55.271543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3560	3406	7.85
2	A'	2510	2401	60.30
3	A'	1696	1623	18.59
4	A'	972	930	16.38
5	A'	854	817	86.94
6	A'	521	499	111.70
7	A"	3703	3543	15.73
8	A"	1124	1075	3.24
9	A"	456	437	87.62

Atom	x (Å)	y (Å)	z (Å)
N1	0.021	1.168	0.000
S2	0.021	-0.653	0.000
H3	-1.345	-0.813	0.000
H4	0.429	1.544	0.850
H5	0.429	1.544	-0.850

	N1	S2	H3	H4	H5
N1		1.8213	2.4069	1.0151	1.0151
S2	1.8213		1.3758	2.3908	2.3908
H3	2.4069	1.3758		3.0701	3.0701
H4	1.0151	2.3908	3.0701		1.7008
H5	1.0151	2.3908	3.0701	1.7008

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: MP2/6-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-453.776565
Energy at 298.15K
HF Energy	-453.608644
Nuclear repulsion energy	56.052603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3653	3495	8.16
2	A'	2377	2274	156.48
3	A'	1687	1614	1.91
4	A'	977	934	19.29
5	A'	799	765	23.29
6	A'	81i	78i	466.62
7	A"	3813	3649	35.71
8	A"	1085	1038	13.56
9	A"	574	549	0.23

Atom	x (Å)	y (Å)	z (Å)
N1	0.065	1.133	0.000
S2	0.065	-0.639	0.000
H3	-1.298	-0.924	0.000
H4	-0.103	1.612	0.869
H5	-0.103	1.612	-0.869

	N1	S2	H3	H4	H5
N1		1.7718	2.4671	1.0070	1.0070
S2	1.7718		1.3926	2.4195	2.4195
H3	2.4671	1.3926		2.9351	2.9351
H4	1.0070	2.4195	2.9351		1.7384
H5	1.0070	2.4195	2.9351	1.7384

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.680		S2	N1	H4	111.719
S2	N1	H5	111.719		H4	N1	H5	113.816

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	101.788		S2	N1	H4	118.456
S2	N1	H5	118.456		H4	N1	H5	119.337

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: MP2/6-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)